| General Information | |
|---|---|
| ZINC ID | ZINC000084405622 |
| Molecular Weight (Da) | 589 |
| SMILES | CCN1CCN(C(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Br)cc3)c2Cn2cncn2)CC1 |
| Molecular Formula | C25Br1Cl2N7O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 149.783 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 36 |
| LogP | 4.624 |
| Activity (Ki) in nM | 281.838 |
| Polar Surface Area (PSA) | 72.08 |
| Pharmacokinetic Properties (AdmetSAR) | |
|---|---|
| Human intestinal absorption | + |
| Caco-2 | - |
| Blood brain barrier | + |
| P-glycoprotein inhibitior | + |
| P-glycoprotein substrate | - |
| Cyp3a4 substrate | + |
| Cyp2c9 substrate | - |
| Cyp2d6 substrate | - |
| Cyp3a4 inhibition | - |
| Cyp2c9 inhibition | - |
| Cyp2c19 inhibition | + |
| Cyp2d6 inhibition | - |
| Cyp1a2 inhibition | - |
| Acute oral toxicity | - |
| Carcinogenicity (binary) | - |
| Ames mutagenesis | - |
| Human ether-a-go-go-related gene inhibition | + |
| Biodegradation | - |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.02693104 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.28 |
| Ilogp | 3.77 |
| Xlogp3 | 5.15 |
| Wlogp | 4.26 |
| Mlogp | 4.01 |
| Silicos-it log p | 4.01 |
| Consensus log p | 4.24 |
| Esol log s | -6.73 |
| Esol solubility (mg/ml) | 0.00011 |
| Esol solubility (mol/l) | 0.00000018 |
| Esol class | Poorly sol |
| Ali log s | -6.41 |
| Ali solubility (mg/ml) | 0.00023 |
| Ali solubility (mol/l) | 0.00000039 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.32 |
| Silicos-it solubility (mg/ml) | 0.00000279 |
| Silicos-it solubility (mol/l) | 4.73E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.24 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.81 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.825 |
| Logd | 4.047 |
| Logp | 4.16 |
| F (20%) | 0.003 |
| F (30%) | 0.004 |
| Mdck | - |
| Ppb | 94.60% |
| Vdss | 1.476 |
| Fu | 7.69% |
| Cyp1a2-inh | 0.264 |
| Cyp1a2-sub | 0.621 |
| Cyp2c19-inh | 0.901 |
| Cyp2c19-sub | 0.576 |
| Cl | 6.335 |
| T12 | 0.076 |
| H-ht | 0.38 |
| Dili | 0.98 |
| Roa | 0.849 |
| Fdamdd | 0.515 |
| Skinsen | 0.586 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.113 |
| Bcf | 1.697 |
| Igc50 | 3.819 |
| Lc50 | 5.744 |
| Lc50dm | 3.808 |
| Nr-ar | 0.026 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.78 |
| Nr-aromatase | 0.914 |
| Nr-er | 0.136 |
| Nr-er-lbd | 0.017 |
| Nr-ppar-gamma | 0.013 |
| Sr-are | 0.816 |
| Sr-atad5 | 0.038 |
| Sr-hse | 0.034 |
| Sr-mmp | 0.183 |
| Sr-p53 | 0.455 |
| Vol | 504.646 |
| Dense | 1.163 |
| Flex | 0.241 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.316 |
| Synth | 2.694 |
| Fsp3 | 0.28 |
| Mce-18 | 63 |
| Natural product-likeness | -1.938 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |